N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carboxamide

C16H26N2O4S — CID 99839284

IUPACN-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESCc1cc([C@H](C)NC(=O)N2CCC(C)(C)S(=O)(=O)CC2)c(C)o1
InChIInChI=1S/C16H26N2O4S/c1-11-10-14(13(3)22-11)12(2)17-15(19)18-7-6-16(4,5)23(20,21)9-8-18/h10,12H,6-9H2,1-5H3,(H,17,19)/t12-/m0/s1
InChIKeyBKZDRGKTRNCTKN-LBPRGKRZSA-N
MW342.46 g/mol
LogP2.57
Rot. Bonds2

About N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carboxamide

N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carboxamide (PubChem CID 99839284) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
PubChem CID99839284
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC NameN-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESCc1cc([C@H](C)NC(=O)N2CCC(C)(C)S(=O)(=O)CC2)c(C)o1
InChIInChI=1S/C16H26N2O4S/c1-11-10-14(13(3)22-11)12(2)17-15(19)18-7-6-16(4,5)23(20,21)9-8-18/h10,12H,6-9H2,1-5H3,(H,17,19)/t12-/m0/s1
InChIKeyBKZDRGKTRNCTKN-LBPRGKRZSA-N
XLogP2.57
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carboxamide (CID 99839284) is N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carboxamide is Cc1cc([C@H](C)NC(=O)N2CCC(C)(C)S(=O)(=O)CC2)c(C)o1.
What is the InChIKey of N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The InChIKey is BKZDRGKTRNCTKN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-11-10-14(13(3)22-11)12(2)17-15(19)18-7-6-16(4,5)23(20,21)9-8-18/h10,12H,6-9H2,1-5H3,(H,17,19)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carboxamide has a molecular weight of 342.46 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 99839284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).